Mrv1652304062013202D          

 15 14  0  0  0  0            999 V2000
 2501.4202 2499.7279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.4202 2500.5530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1330 2500.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8476 2500.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1330 2501.7919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.4202 2502.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8476 2502.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7056 2499.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9890 2499.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2744 2499.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5595 2499.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8449 2499.3162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1351 2499.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8497 2499.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1351 2498.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063757

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H19N3O3/c1-6(11)8(13)12-7(9(14)15)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/t6-,7-/m0/s1

> <INCHI_KEY>
QXRNAOYBCYVZCD-BQBZGAKWSA-N

> <FORMULA>
C9H19N3O3

> <MOLECULAR_WEIGHT>
217.269

> <EXACT_MASS>
217.142641484

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
22.97963548335635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-[(2S)-2-aminopropanamido]hexanoic acid

> <ALOGPS_LOGP>
-3.36

> <JCHEM_LOGP>
-3.6229561284176808

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.91180123135426

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.85909232583713

> <JCHEM_PKA_STRONGEST_BASIC>
10.211876427627901

> <JCHEM_POLAR_SURFACE_AREA>
118.44

> <JCHEM_REFRACTIVITY>
55.10690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-amino-2-[(2S)-2-aminopropanamido]hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063757

> <GENERIC_NAME>
Alanyllysine

$$$$